Material:

TiAl4Ni15

ID:

MMD-3249

Explore database:

Compounds with the same formula: TiAl4Ni15 (1 entry found)
Compounds with the same elements: Ti-Al-Ni (9 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

TiAl4Ni15

The number of formula units per unit cell

1

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

3.5523

b (Å)

3.5523

c (Å)

17.6882

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

223.200

Density (g/cm3)

7.709

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-444.3 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: TiAl4Ni15

1 entry found

Compounds with the same elements: Ti-Al-Ni

9 entries found

Binary compounds in Ti-Al system

No entries found

Binary compounds in Ti-Ni system

16 entries found

Binary compounds in Al-Ni system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.53 μB/cell

Averaged magnetic moment

0.13 μB/atom

Magnetic polarization, Js = μ0Ms

0.13 T (= 103.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ti 1a 0.000000 0.000000 0.000000 -0.04 . .
2 Al 2g 0.000000 0.000000 0.201229 -0.01 . .
3 Al 2g 0.000000 0.000000 0.399416 -0.02 . .
4 Al 2g 0.000000 0.000000 0.600584 -0.02 . .
5 Al 2g 0.000000 0.000000 0.798771 -0.01 . .
6 Ni 1c 0.500000 0.500000 0.000000 0.07 . .
7 Ni 2h 0.500000 0.500000 0.200526 0.19 . .
8 Ni 2h 0.500000 0.500000 0.399950 0.26 . .
9 Ni 2h 0.500000 0.500000 0.600050 0.26 . .
10 Ni 2h 0.500000 0.500000 0.799474 0.19 . .
11 Ni 4i 0.500000 0.000000 0.101225 0.12 . .
12 Ni 4i 0.500000 0.000000 0.299869 0.23 . .
13 Ni 4i 0.500000 0.000000 0.500000 0.27 . .
14 Ni 4i 0.500000 0.000000 0.700131 0.23 . .
15 Ni 4i 0.500000 0.000000 0.898775 0.12 . .
16 Ni 4i 0.000000 0.500000 0.101225 0.12 . .
17 Ni 4i 0.000000 0.500000 0.299869 0.23 . .
18 Ni 4i 0.000000 0.500000 0.500000 0.27 . .
19 Ni 2e 0.000000 0.500000 0.700131 0.23 . .
20 Ni 2e 0.000000 0.500000 0.898775 0.12 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Ti 1a 2 Al 2g 3.56 .
1 Ti 1a 3 Al 2g 7.06 .
1 Ti 1a 4 Al 2g 7.06 .
1 Ti 1a 5 Al 2g 3.56 .
1 Ti 1a 6 Ni 1c 2.51 .
1 Ti 1a 7 Ni 2h 4.35 .
1 Ti 1a 8 Ni 2h 7.51 .
1 Ti 1a 9 Ni 2h 7.51 .
1 Ti 1a 10 Ni 2h 4.35 .
1 Ti 1a 11 Ni 4i 2.52 .
1 Ti 1a 12 Ni 4i 5.59 .
1 Ti 1a 13 Ni 4i 9.02 .
1 Ti 1a 14 Ni 4i 5.59 .
1 Ti 1a 15 Ni 4i 2.52 .
1 Ti 1a 16 Ni 4i 2.52 .
1 Ti 1a 17 Ni 4i 5.59 .
1 Ti 1a 18 Ni 4i 9.02 .
1 Ti 1a 19 Ni 2e 5.59 .
1 Ti 1a 20 Ni 2e 2.52 .
2 Al 2g 3 Al 2g 3.51 .
2 Al 2g 4 Al 2g 7.06 .
2 Al 2g 5 Al 2g 7.12 .
2 Al 2g 6 Ni 1c 4.36 .
2 Al 2g 7 Ni 2h 2.51 .
2 Al 2g 8 Ni 2h 4.32 .
2 Al 2g 9 Ni 2h 7.49 .
2 Al 2g 10 Ni 2h 7.54 .
2 Al 2g 11 Ni 4i 2.51 .
2 Al 2g 12 Ni 4i 2.49 .
2 Al 2g 13 Ni 4i 5.58 .
2 Al 2g 14 Ni 4i 9.00 .
2 Al 2g 15 Ni 4i 5.64 .
2 Al 2g 16 Ni 4i 2.51 .
2 Al 2g 17 Ni 4i 2.49 .
2 Al 2g 18 Ni 4i 5.58 .
2 Al 2g 19 Ni 2e 9.00 .
2 Al 2g 20 Ni 2e 5.64 .
3 Al 2g 4 Al 2g 3.56 .
3 Al 2g 5 Al 2g 7.06 .
3 Al 2g 6 Ni 1c 7.50 .
3 Al 2g 7 Ni 2h 4.32 .
3 Al 2g 8 Ni 2h 2.51 .
3 Al 2g 9 Ni 2h 4.35 .
3 Al 2g 10 Ni 2h 7.51 .
3 Al 2g 11 Ni 4i 5.57 .
3 Al 2g 12 Ni 4i 2.50 .
3 Al 2g 13 Ni 4i 2.51 .
3 Al 2g 14 Ni 4i 5.61 .
3 Al 2g 15 Ni 4i 9.01 .
3 Al 2g 16 Ni 4i 5.57 .
3 Al 2g 17 Ni 4i 2.50 .
3 Al 2g 18 Ni 4i 2.51 .
3 Al 2g 19 Ni 2e 5.61 .
3 Al 2g 20 Ni 2e 9.01 .
4 Al 2g 5 Al 2g 3.51 .
4 Al 2g 6 Ni 1c 7.50 .
4 Al 2g 7 Ni 2h 7.51 .
4 Al 2g 8 Ni 2h 4.35 .
4 Al 2g 9 Ni 2h 2.51 .
4 Al 2g 10 Ni 2h 4.32 .
4 Al 2g 11 Ni 4i 9.01 .
4 Al 2g 12 Ni 4i 5.61 .
4 Al 2g 13 Ni 4i 2.51 .
4 Al 2g 14 Ni 4i 2.50 .
4 Al 2g 15 Ni 4i 5.57 .
4 Al 2g 16 Ni 4i 9.01 .
4 Al 2g 17 Ni 4i 5.61 .
4 Al 2g 18 Ni 4i 2.51 .
4 Al 2g 19 Ni 2e 2.50 .
4 Al 2g 20 Ni 2e 5.57 .
5 Al 2g 6 Ni 1c 4.36 .
5 Al 2g 7 Ni 2h 7.54 .
5 Al 2g 8 Ni 2h 7.49 .
5 Al 2g 9 Ni 2h 4.32 .
5 Al 2g 10 Ni 2h 2.51 .
5 Al 2g 11 Ni 4i 5.64 .
5 Al 2g 12 Ni 4i 9.00 .
5 Al 2g 13 Ni 4i 5.58 .
5 Al 2g 14 Ni 4i 2.49 .
5 Al 2g 15 Ni 4i 2.51 .
5 Al 2g 16 Ni 4i 5.64 .
5 Al 2g 17 Ni 4i 9.00 .
5 Al 2g 18 Ni 4i 5.58 .
5 Al 2g 19 Ni 2e 2.49 .
5 Al 2g 20 Ni 2e 2.51 .
6 Ni 1c 7 Ni 2h 3.55 .
6 Ni 1c 8 Ni 2h 7.07 .
6 Ni 1c 9 Ni 2h 7.07 .
6 Ni 1c 10 Ni 2h 3.55 .
6 Ni 1c 11 Ni 4i 2.52 .
6 Ni 1c 12 Ni 4i 5.59 .
6 Ni 1c 13 Ni 4i 9.02 .
6 Ni 1c 14 Ni 4i 5.59 .
6 Ni 1c 15 Ni 4i 2.52 .
6 Ni 1c 16 Ni 4i 2.52 .
6 Ni 1c 17 Ni 4i 5.59 .
6 Ni 1c 18 Ni 4i 9.02 .
6 Ni 1c 19 Ni 2e 5.59 .
6 Ni 1c 20 Ni 2e 2.52 .
7 Ni 2h 8 Ni 2h 3.53 .
7 Ni 2h 9 Ni 2h 7.07 .
7 Ni 2h 10 Ni 2h 7.09 .
7 Ni 2h 11 Ni 4i 2.50 .
7 Ni 2h 12 Ni 4i 2.50 .
7 Ni 2h 13 Ni 4i 5.59 .
7 Ni 2h 14 Ni 4i 9.01 .
7 Ni 2h 15 Ni 4i 5.63 .
7 Ni 2h 16 Ni 4i 2.50 .
7 Ni 2h 17 Ni 4i 2.50 .
7 Ni 2h 18 Ni 4i 5.59 .
7 Ni 2h 19 Ni 2e 9.01 .
7 Ni 2h 20 Ni 2e 5.63 .
8 Ni 2h 9 Ni 2h 3.54 .
8 Ni 2h 10 Ni 2h 7.07 .
8 Ni 2h 11 Ni 4i 5.57 .
8 Ni 2h 12 Ni 4i 2.51 .
8 Ni 2h 13 Ni 4i 2.51 .
8 Ni 2h 14 Ni 4i 5.60 .
8 Ni 2h 15 Ni 4i 9.00 .
8 Ni 2h 16 Ni 4i 5.57 .
8 Ni 2h 17 Ni 4i 2.51 .
8 Ni 2h 18 Ni 4i 2.51 .
8 Ni 2h 19 Ni 2e 5.60 .
8 Ni 2h 20 Ni 2e 9.00 .
9 Ni 2h 10 Ni 2h 3.53 .
9 Ni 2h 11 Ni 4i 9.00 .
9 Ni 2h 12 Ni 4i 5.60 .
9 Ni 2h 13 Ni 4i 2.51 .
9 Ni 2h 14 Ni 4i 2.51 .
9 Ni 2h 15 Ni 4i 5.57 .
9 Ni 2h 16 Ni 4i 9.00 .
9 Ni 2h 17 Ni 4i 5.60 .
9 Ni 2h 18 Ni 4i 2.51 .
9 Ni 2h 19 Ni 2e 2.51 .
9 Ni 2h 20 Ni 2e 5.57 .
10 Ni 2h 11 Ni 4i 5.63 .
10 Ni 2h 12 Ni 4i 9.01 .
10 Ni 2h 13 Ni 4i 5.59 .
10 Ni 2h 14 Ni 4i 2.50 .
10 Ni 2h 15 Ni 4i 2.50 .
10 Ni 2h 16 Ni 4i 5.63 .
10 Ni 2h 17 Ni 4i 9.01 .
10 Ni 2h 18 Ni 4i 5.59 .
10 Ni 2h 19 Ni 2e 2.50 .
10 Ni 2h 20 Ni 2e 2.50 .
11 Ni 4i 12 Ni 4i 3.51 .
11 Ni 4i 13 Ni 4i 7.05 .
11 Ni 4i 14 Ni 4i 7.09 .
11 Ni 4i 15 Ni 4i 3.58 .
11 Ni 4i 16 Ni 4i 2.51 .
11 Ni 4i 17 Ni 4i 4.32 .
11 Ni 4i 18 Ni 4i 7.49 .
11 Ni 4i 19 Ni 2e 7.53 .
11 Ni 4i 20 Ni 2e 4.37 .
12 Ni 4i 13 Ni 4i 3.54 .
12 Ni 4i 14 Ni 4i 7.08 .
12 Ni 4i 15 Ni 4i 7.09 .
12 Ni 4i 16 Ni 4i 4.32 .
12 Ni 4i 17 Ni 4i 2.51 .
12 Ni 4i 18 Ni 4i 4.34 .
12 Ni 4i 19 Ni 2e 7.51 .
12 Ni 4i 20 Ni 2e 7.53 .
13 Ni 4i 14 Ni 4i 3.54 .
13 Ni 4i 15 Ni 4i 7.05 .
13 Ni 4i 16 Ni 4i 7.49 .
13 Ni 4i 17 Ni 4i 4.34 .
13 Ni 4i 18 Ni 4i 2.51 .
13 Ni 4i 19 Ni 2e 4.34 .
13 Ni 4i 20 Ni 2e 7.49 .
14 Ni 4i 15 Ni 4i 3.51 .
14 Ni 4i 16 Ni 4i 7.53 .
14 Ni 4i 17 Ni 4i 7.51 .
14 Ni 4i 18 Ni 4i 4.34 .
14 Ni 4i 19 Ni 2e 2.51 .
14 Ni 4i 20 Ni 2e 4.32 .
15 Ni 4i 16 Ni 4i 4.37 .
15 Ni 4i 17 Ni 4i 7.53 .
15 Ni 4i 18 Ni 4i 7.49 .
15 Ni 4i 19 Ni 2e 4.32 .
15 Ni 4i 20 Ni 2e 2.51 .
16 Ni 4i 17 Ni 4i 3.51 .
16 Ni 4i 18 Ni 4i 7.05 .
16 Ni 4i 19 Ni 2e 7.09 .
16 Ni 4i 20 Ni 2e 3.58 .
17 Ni 4i 18 Ni 4i 3.54 .
17 Ni 4i 19 Ni 2e 7.08 .
17 Ni 4i 20 Ni 2e 7.09 .
18 Ni 4i 19 Ni 2e 3.54 .
18 Ni 4i 20 Ni 2e 7.05 .
19 Ni 2e 20 Ni 2e 3.51 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1217285
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